Material:

Fe3Se4

ID:

MMD-1262

Explore database:

Compounds with the same formula: Fe3Se4 (3 entries found)
Compounds with the same elements: Fe-Se (15 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

Fe3Se4

The number of formula units per unit cell

1

The total number of atoms per unit cell

7

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

4.5506

b (Å)

5.2519

c (Å)

5.5837

α (deg.)

88.084

β (deg.)

66.402

γ (deg.)

65.340

Volume (Å3)

109.693

Density (g/cm3)

7.317

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

193.4 meV/atom

Formation energy above hull

499.1 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe3Se4

3 entries found

Compounds with the same elements: Fe-Se

15 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.31 μB/cell

Averaged magnetic moment

0.76 μB/atom

Magnetic polarization, Js = μ0Ms

0.56 T (= 445.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2i 0.320836 0.268706 0.362389 2.07 . .
2 Fe 2i -0.000000 0.500000 0.500000 1.38 . .
3 Fe 1g 0.679164 0.731294 0.637611 2.07 . .
4 Se 2i 0.666209 0.025906 0.305809 -0.07 . .
5 Se 2i 0.118681 0.331248 0.919644 -0.04 . .
6 Se 2i 0.881319 0.668752 0.080356 -0.04 . .
7 Se 2i 0.333791 0.974094 0.694191 -0.07 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Fe 2i 2 Fe 2i 1.37 .
1 Fe 2i 3 Fe 1g 2.74 .
1 Fe 2i 4 Se 2i 1.47 .
1 Fe 2i 5 Se 2i 2.86 .
1 Fe 2i 6 Se 2i 3.05 .
1 Fe 2i 7 Se 2i 2.38 .
2 Fe 2i 3 Fe 1g 1.37 .
2 Fe 2i 4 Se 2i 2.80 .
2 Fe 2i 5 Se 2i 2.65 .
2 Fe 2i 6 Se 2i 2.65 .
2 Fe 2i 7 Se 2i 2.80 .
3 Fe 1g 4 Se 2i 2.38 .
3 Fe 1g 5 Se 2i 3.05 .
3 Fe 1g 6 Se 2i 2.86 .
3 Fe 1g 7 Se 2i 1.47 .
4 Se 2i 5 Se 2i 3.23 .
4 Se 2i 6 Se 2i 1.92 .
4 Se 2i 7 Se 2i 2.18 .
5 Se 2i 6 Se 2i 1.69 .
5 Se 2i 7 Se 2i 1.92 .
6 Se 2i 7 Se 2i 3.23 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
Terms and conditions

Pair-resolved magnetic exchange parameters:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-684963
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: